(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

C28H24F6N6O5S — CID 154976706

IUPAC(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)Cc5ccccc5)c(F)c4F)c(=O)n(CC(F)(F)F)c3n2)C1
InChIInChI=1S/C28H24F6N6O5S/c29-17-9-18(12-39(11-17)27(42)43)36-26-35-10-16-8-20(25(41)40(24(16)37-26)14-28(32,33)34)19-6-7-21(23(31)22(19)30)38-46(44,45)13-15-4-2-1-3-5-15/h1-8,10,17-18,38H,9,11-14H2,(H,42,43)(H,35,36,37)/t17-,18-/m0/s1
InChIKeyKTZOMGICACBNIZ-ROUUACIJSA-N
MW670.59 g/mol
LogP4.74
Rot. Bonds8

About (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid

(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (PubChem CID 154976706) has the molecular formula C28H24F6N6O5S and a molecular weight of 670.59 g/mol. Its IUPAC name is (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
PubChem CID154976706
Molecular FormulaC28H24F6N6O5S
Molecular Weight670.59 g/mol
Exact Mass670.14
IUPAC Name(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)Cc5ccccc5)c(F)c4F)c(=O)n(CC(F)(F)F)c3n2)C1
InChIInChI=1S/C28H24F6N6O5S/c29-17-9-18(12-39(11-17)27(42)43)36-26-35-10-16-8-20(25(41)40(24(16)37-26)14-28(32,33)34)19-6-7-21(23(31)22(19)30)38-46(44,45)13-15-4-2-1-3-5-15/h1-8,10,17-18,38H,9,11-14H2,(H,42,43)(H,35,36,37)/t17-,18-/m0/s1
InChIKeyKTZOMGICACBNIZ-ROUUACIJSA-N
XLogP4.74
TPSA146.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.59
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid (CID 154976706) is (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is O=C(O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(-c4ccc(NS(=O)(=O)Cc5ccccc5)c(F)c4F)c(=O)n(CC(F)(F)F)c3n2)C1.
What is the InChIKey of (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
The InChIKey is KTZOMGICACBNIZ-ROUUACIJSA-N. The full InChI is InChI=1S/C28H24F6N6O5S/c29-17-9-18(12-39(11-17)27(42)43)36-26-35-10-16-8-20(25(41)40(24(16)37-26)14-28(32,33)34)19-6-7-21(23(31)22(19)30)38-46(44,45)13-15-4-2-1-3-5-15/h1-8,10,17-18,38H,9,11-14H2,(H,42,43)(H,35,36,37)/t17-,18-/m0/s1.
What are the key properties of (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid?
(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid has a molecular weight of 670.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 154976706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).